CID 509966

Schembl7486146

Structural Information

Molecular Formula
C16H19FN4O3S2
SMILES
C1CCCC(CC1)NC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)F
InChI
InChI=1S/C16H19FN4O3S2/c17-26(23,24)13-9-7-11(8-10-13)14(22)19-16-21-20-15(25-16)18-12-5-3-1-2-4-6-12/h7-10,12H,1-6H2,(H,18,20)(H,19,21,22)
InChIKey
BSYUMEMOAYHWGO-UHFFFAOYSA-N
Compound name
4-[[5-(cycloheptylamino)-1,3,4-thiadiazol-2-yl]carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

398.08826 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.09554 191.8
[M+Na]+ 421.07748 194.5
[M-H]- 397.08098 197.4
[M+NH4]+ 416.12208 200.4
[M+K]+ 437.05142 194.2
[M+H-H2O]+ 381.08552 181.7
[M+HCOO]- 443.08646 199.6
[M+CH3COO]- 457.10211 217.1
[M+Na-2H]- 419.06293 190.5
[M]+ 398.08771 186.0
[M]- 398.08881 186.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe